Mrv1533004171509382D 32 35 0 0 0 0 999 V2000 -0.2203 -0.9238 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4752 -1.7084 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0768 -2.3215 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8838 -2.1500 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -1.3654 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6538 -0.6979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1387 -0.0305 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 0.1271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -0.2854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.5229 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9233 -1.1104 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -2.3479 0.0000 N 0 3 0 0 0 0 0 0 0 0 0 0 1.9233 -2.7604 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3523 -2.7604 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0 -0.1781 -3.1062 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3739 -3.7192 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9851 -3.2777 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2400 -4.0623 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5371 -2.6646 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0451 -3.3147 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2656 -2.2773 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9652 -2.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6936 -2.3271 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3933 -2.7643 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3645 -3.5888 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6361 -3.9761 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6073 -4.8006 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9364 -3.5390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2822 -1.8800 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8342 -1.2669 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 5 13 1 0 0 0 0 8 13 1 0 0 0 0 12 14 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 3 17 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 19 21 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 24 30 1 0 0 0 0 21 31 1 0 0 0 0 2 31 1 0 0 0 0 31 32 2 0 0 0 0 M CHG 2 14 1 16 -1 M END > NP0137597 > NP-MRD > CN1C(CC2=CNC3=CC=CC(=C23)[N+]([O-])=O)C(=O)N(C)C(O)(CC2=CC=CC(O)=C2)C1=O > InChI=1S/C22H22N4O6/c1-24-18(10-14-12-23-16-7-4-8-17(19(14)16)26(31)32)20(28)25(2)22(30,21(24)29)11-13-5-3-6-15(27)9-13/h3-9,12,18,23,27,30H,10-11H2,1-2H3 > QRDNJYNIEGRRKV-UHFFFAOYSA-N > C22H22N4O6 > 438.44 > 438.153934444 > 6 > 54 > 42.43727624421879 > 1 > 3 > 0 > 1 > 3-hydroxy-3-[(3-hydroxyphenyl)methyl]-1,4-dimethyl-6-[(4-nitro-1H-indol-3-yl)methyl]piperazine-2,5-dione > 2.29 > 2.155951442666666 > -3.51 > 0 > 4 > 0 > 11.093272044730787 > 9.441136800760143 > -4.518905386380593 > 140.01000000000002 > 114.66690000000001 > 5 > 1 > 1.37e-01 g/l > 3-hydroxy-3-[(3-hydroxyphenyl)methyl]-1,4-dimethyl-6-[(4-nitro-1H-indol-3-yl)methyl]piperazine-2,5-dione > 0 > NP0137597 > Thaxtomin A $$$$